ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate

C10H11ClF2O4 — CID 101100330

IUPACethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)Cl)OC2OCCC12
InChIInChI=1S/C10H11ClF2O4/c1-2-15-8(14)6-5-3-4-16-9(5)17-7(6)10(11,12)13/h5,9H,2-4H2,1H3
InChIKeyGZLJNTJCIILDMV-UHFFFAOYSA-N
MW268.64 g/mol
LogP2.03
Rot. Bonds3

About ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate

ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate (PubChem CID 101100330) has the molecular formula C10H11ClF2O4 and a molecular weight of 268.64 g/mol. Its IUPAC name is ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
PubChem CID101100330
Molecular FormulaC10H11ClF2O4
Molecular Weight268.64 g/mol
Exact Mass268.03
IUPAC Nameethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)Cl)OC2OCCC12
InChIInChI=1S/C10H11ClF2O4/c1-2-15-8(14)6-5-3-4-16-9(5)17-7(6)10(11,12)13/h5,9H,2-4H2,1H3
InChIKeyGZLJNTJCIILDMV-UHFFFAOYSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.64
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 342660
Ethyl 5-(trifluoromethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 101100329
ethyl (3aS,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 11735750
ethyl (3aS,6aR)-5,6a-dimethyl-3,3a-dihydro-2H-furo[2,3-b]furan-4-carboxylate
CID 15175280
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
methyl (3aR,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148499
methyl (3aR,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148500
methyl (3aS,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148501
methyl (3aS,6aR)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 92148502
ethyl (3aR,6aS)-5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 102007560

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The IUPAC name of ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate (CID 101100330) is ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.
What is the SMILES notation for ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The canonical SMILES for ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is CCOC(=O)C1=C(C(F)(F)Cl)OC2OCCC12.
What is the InChIKey of ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The InChIKey is GZLJNTJCIILDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2O4/c1-2-15-8(14)6-5-3-4-16-9(5)17-7(6)10(11,12)13/h5,9H,2-4H2,1H3.
What are the key properties of ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate has a molecular weight of 268.64 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[chloro(difluoro)methyl]-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is sourced from PubChem (CID 101100330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).